methyl (2S)-2-phenyl-3-phenylsulfanylpropanoate

C16H16O2S — CID 95909208

IUPACmethyl (2S)-2-phenyl-3-phenylsulfanylpropanoate
SMILESCOC(=O)[C@@H](CSc1ccccc1)c1ccccc1
InChIInChI=1S/C16H16O2S/c1-18-16(17)15(13-8-4-2-5-9-13)12-19-14-10-6-3-7-11-14/h2-11,15H,12H2,1H3/t15-/m0/s1
InChIKeyMDFKQAGNLYJOLS-HNNXBMFYSA-N
MW272.37 g/mol
LogP3.74
Rot. Bonds5

About methyl (2S)-2-phenyl-3-phenylsulfanylpropanoate

methyl (2S)-2-phenyl-3-phenylsulfanylpropanoate (PubChem CID 95909208) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is methyl (2S)-2-phenyl-3-phenylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-phenyl-3-phenylsulfanylpropanoate
PubChem CID95909208
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Namemethyl (2S)-2-phenyl-3-phenylsulfanylpropanoate
SMILESCOC(=O)[C@@H](CSc1ccccc1)c1ccccc1
InChIInChI=1S/C16H16O2S/c1-18-16(17)15(13-8-4-2-5-9-13)12-19-14-10-6-3-7-11-14/h2-11,15H,12H2,1H3/t15-/m0/s1
InChIKeyMDFKQAGNLYJOLS-HNNXBMFYSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2'-Sulfanediylbis(phenylacetic acid)
CID 269264
2-(3''-Ethylsulfanyl-biphenyl-4-yl)-propionic acid
CID 9817355
Idph 8261
CID 130978
Ethyl diphenylacetate
CID 226748
(R)-2-Acetylsulfanyl-3-biphenyl-4-yl-propionic acid
CID 9948275
Thiospasmin
CID 71525
Acetic acid, (o-(phenylthio)phenyl)-
CID 15211
Benzeneacetic acid, 4-((1-methylethyl)thio)-
CID 198975
Benzeneacetic acid, alpha-methyl-2-(phenylthio)-
CID 3041924
3,4-dihydro-2H-1-benzothiopyran-4-carboxylic acid
CID 188668
3-Phenyl-3-(phenylsulfanyl)propanoic acid
CID 224379
2-Phenyl-2-(phenylsulfanyl)acetic acid
CID 239605

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-phenyl-3-phenylsulfanylpropanoate?
The IUPAC name of methyl (2S)-2-phenyl-3-phenylsulfanylpropanoate (CID 95909208) is methyl (2S)-2-phenyl-3-phenylsulfanylpropanoate.
What is the SMILES notation for methyl (2S)-2-phenyl-3-phenylsulfanylpropanoate?
The canonical SMILES for methyl (2S)-2-phenyl-3-phenylsulfanylpropanoate is COC(=O)[C@@H](CSc1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-phenyl-3-phenylsulfanylpropanoate?
The InChIKey is MDFKQAGNLYJOLS-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16O2S/c1-18-16(17)15(13-8-4-2-5-9-13)12-19-14-10-6-3-7-11-14/h2-11,15H,12H2,1H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-phenyl-3-phenylsulfanylpropanoate?
methyl (2S)-2-phenyl-3-phenylsulfanylpropanoate has a molecular weight of 272.37 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-phenyl-3-phenylsulfanylpropanoate is sourced from PubChem (CID 95909208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).